N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide

C27H29N3O4S2 — CID 41202574

IUPACN-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C27H29N3O4S2/c1-2-34-19-18-30-24-15-12-20-8-4-5-9-23(20)25(24)35-27(30)28-26(31)21-10-13-22(14-11-21)36(32,33)29-16-6-3-7-17-29/h4-5,8-15H,2-3,6-7,16-19H2,1H3/b28-27-
InChIKeyLNPPSDNFVZJUMX-DQSJHHFOSA-N
MW523.68 g/mol
LogP4.81
Rot. Bonds7

About N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide

N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 41202574) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID41202574
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC NameN-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C27H29N3O4S2/c1-2-34-19-18-30-24-15-12-20-8-4-5-9-23(20)25(24)35-27(30)28-26(31)21-10-13-22(14-11-21)36(32,33)29-16-6-3-7-17-29/h4-5,8-15H,2-3,6-7,16-19H2,1H3/b28-27-
InChIKeyLNPPSDNFVZJUMX-DQSJHHFOSA-N
XLogP4.81
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-piperidin-1-ylsulfonyl-N-(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)benzamide
CID 43943827
4-bromo-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939041
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide
CID 4257717
methyl 3-(2-ethoxyethyl)-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4050787
4-(azepan-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41102179
4-butoxy-N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 43939080
N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4184631
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]benzamide
CID 94864901
ethyl 4-[4-[(3-prop-2-enylbenzo[g][1,3]benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43944185
ethyl 2-[2-[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 43941705
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41187781
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]furan-2-carboxamide
CID 7153255

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide (CID 41202574) is N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LNPPSDNFVZJUMX-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-2-34-19-18-30-24-15-12-20-8-4-5-9-23(20)25(24)35-27(30)28-26(31)21-10-13-22(14-11-21)36(32,33)29-16-6-3-7-17-29/h4-5,8-15H,2-3,6-7,16-19H2,1H3/b28-27-.
What are the key properties of N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide?
N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41202574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).